CID 9579198

5-[(z)-(4-chlorodithiazol-5-ylidene)amino]-1-(3-phenylpropyl)pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C15H12ClN5S2
SMILES
C1=CC=C(C=C1)CCCN2C(=C(C=N2)C#N)/N=C\3/C(=NSS3)Cl
InChI
InChI=1S/C15H12ClN5S2/c16-13-15(22-23-20-13)19-14-12(9-17)10-18-21(14)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-8H2/b19-15-
InChIKey
ZYVJDQWIZNCSPB-CYVLTUHYSA-N
Compound name
5-[(Z)-(4-chlorodithiazol-5-ylidene)amino]-1-(3-phenylpropyl)pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.02228 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.02956 188.3
[M+Na]+ 384.01150 203.1
[M-H]- 360.01500 195.1
[M+NH4]+ 379.05610 201.6
[M+K]+ 399.98544 195.2
[M+H-H2O]+ 344.01954 173.3
[M+HCOO]- 406.02048 197.0
[M+CH3COO]- 420.03613 198.0
[M+Na-2H]- 381.99695 185.8
[M]+ 361.02173 190.2
[M]- 361.02283 190.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.